(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide

C25H24N2O3S — CID 18281305

About (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide

(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide (PubChem CID 18281305) has the molecular formula C25H24N2O3S and a molecular weight of 432.55 g/mol. Its IUPAC name is (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide
• PubChem CID: 18281305
• Molecular Formula: C25H24N2O3S
• Molecular Weight: 432.55 g/mol
• Exact Mass: 432.15
• IUPAC Name: (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide
• SMILES: C=CCOc1ccc(/C=C/C(=O)Nc2ccc(SCc3cccnc3)cc2)cc1OC
• InChI: InChI=1S/C25H24N2O3S/c1-3-15-30-23-12-6-19(16-24(23)29-2)7-13-25(28)27-21-8-10-22(11-9-21)31-18-20-5-4-14-26-17-20/h3-14,16-17H,1,15,18H2,2H3,(H,27,28)/b13-7+
• InChIKey: AYTNDSQJSBHGML-NTUHNPAUSA-N
• XLogP: 5.60
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.55
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide?

The IUPAC name of (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide (CID 18281305) is (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide is C=CCOc1ccc(/C=C/C(=O)Nc2ccc(SCc3cccnc3)cc2)cc1OC.

What is the InChIKey of (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide?

The InChIKey is AYTNDSQJSBHGML-NTUHNPAUSA-N. The full InChI is InChI=1S/C25H24N2O3S/c1-3-15-30-23-12-6-19(16-24(23)29-2)7-13-25(28)27-21-8-10-22(11-9-21)31-18-20-5-4-14-26-17-20/h3-14,16-17H,1,15,18H2,2H3,(H,27,28)/b13-7+.

What are the key properties of (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide?

(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide has a molecular weight of 432.55 g/mol, XLogP of 5.60, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]prop-2-enamide is sourced from PubChem (CID 18281305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).